
 CHEMBL3618190

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.3788    2.4939   -0.0452 C   0  0  0  0  0
    0.2950    2.6838    1.0185 C   0  0  0  0  0
   -0.3597    1.4044    1.3004 N   0  0  0  0  0
    0.5571    0.3842    1.7985 C   0  0  0  0  0
    1.6336    0.0872    0.7569 C   0  0  0  0  0
    2.3751    1.3807    0.3472 C   0  0  0  0  0
    3.3671    1.1256   -0.7935 C   0  0  0  0  0
    4.7317    1.4479   -0.6807 C   0  0  0  0  0
    5.6232    1.2037   -1.7313 C   0  0  0  0  0
    5.1583    0.6499   -2.9194 C   0  0  0  0  0
    3.8112    0.3401   -3.0681 C   0  0  0  0  0
    2.9248    0.5764   -2.0136 C   0  0  0  0  0
    6.3609    0.3271   -4.3413 Br  0  0  0  0  0
    3.0827    1.8461    1.5097 O   0  0  0  0  0
   -1.5270    0.9667    0.6673 C   0  0  0  0  0
   -1.7351   -0.2249    0.4591 O   0  0  0  0  0
   -2.4052    1.9812    0.3577 N   0  0  0  0  0
   -3.6206    1.8643   -0.3476 C   0  0  0  0  0
   -4.5048    2.9450   -0.2900 C   0  0  0  0  0
   -5.7250    2.8816   -0.9561 C   0  0  0  0  0
   -6.0874    1.7623   -1.6932 C   0  0  0  0  0
   -5.2095    0.6747   -1.7787 C   0  0  0  0  0
   -3.9739    0.7418   -1.1060 C   0  0  0  0  0
   -5.5630   -0.5523   -2.5804 C   0  0  0  0  0
   -4.7151   -0.7504   -3.6273 F   0  0  0  0  0
   -5.5242   -1.6939   -1.8407 F   0  0  0  0  0
   -6.8130   -0.5025   -3.1202 F   0  0  0  0  0
   -6.5672    3.9200   -0.8809 F   0  0  0  0  0
    0.8915    2.2552   -0.9991 H   0  0  0  0  0
    1.9069    3.4465   -0.1806 H   0  0  0  0  0
   -0.4157    3.4357    0.6670 H   0  0  0  0  0
    0.7246    3.0546    1.9559 H   0  0  0  0  0
    1.0007    0.7567    2.7296 H   0  0  0  0  0
    0.0143   -0.5333    2.0510 H   0  0  0  0  0
    2.3382   -0.6415    1.1763 H   0  0  0  0  0
    1.1588   -0.3853   -0.1107 H   0  0  0  0  0
    5.1258    1.9073    0.2234 H   0  0  0  0  0
    6.6739    1.4571   -1.6114 H   0  0  0  0  0
    3.4379   -0.0820   -3.9969 H   0  0  0  0  0
    1.8747    0.3310   -2.1626 H   0  0  0  0  0
    3.6844    1.1310    1.7826 H   0  0  0  0  0
   -2.2855    2.8194    0.9057 H   0  0  0  0  0
   -4.2721    3.8408    0.2755 H   0  0  0  0  0
   -7.0511    1.7493   -2.1962 H   0  0  0  0  0
   -3.2976   -0.1070   -1.1950 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 45  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3618190

>  <PubChem CID>
23071887

>  <Formula>
C19H17BrF4N2O2

>  <Molecular Weight>
461.255000

>  <IUPAC Name>
4-(4-bromophenyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Br)O)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)F

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Br)O)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C19H17BrF4N2O2/c20-14-3-1-12(2-4-14)18(28)5-7-26(8-6-18)17(27)25-16-10-13(19(22,23)24)9-15(21)11-16/h1-4,9-11,28H,5-8H2,(H,25,27)

>  <InChI Key>
YSUCSHSFOQEYCJ-UHFFFAOYSA-N

